A theoretical investigation on excited-state single or double proton transfer process for aloesaponarin I
文献类型：期刊论文
| 作者 | Wei, Qiang2; Wang, Jiyu3; Zhao, Meiyu4; Zhang, Meixia3; Song, Yuzhi5; Song, Peng1,6,7 |
| 刊名 | CANADIAN JOURNAL OF CHEMISTRY
 |
| 出版日期 | 2018 |
| 卷号 | 96期号:1页码:83-88 |
| 关键词 | Proton Transfer Intramolecular Hydrogen Bond Pes Frontier Molecular Orbital |
| ISSN号 | 0008-4042 |
| DOI | 10.1139/cjc-2017-0533 |
| 文献子类 | Article |
| 英文摘要 | The excited-state proton transfer (ESPT) dynamical behavior of aloesaponarin I (ASI) was studied using density functional theory (DFT) and time-dependent DFT (TDDFT) methods. Our calculated vertical excitation energies based on TDDFT reproduced the experimental absorption and fluorescence spectra well [Nagaoka et al. J. Phys. Chem. B, 117, 4347 (2013)]. Two intramolecular hydrogen bonds were confirmed to be strengthened in the S-1 state, which makes ESPT possible. Herein, the ESPT process is more likely to happen, along with one hydrogen bond (O-1-H-2 center dot center dot center dot O-3). Qualitative analyses about charge distribution further demonstrate that the ESPT process could occur because of the intramolecular charge transfer. Our constructed potential energy surfaces of both S-0 and S-1 states show that a single proton transfer reactive is more reasonable along with the intramolecular hydrogen bond (O-1-H-2 center dot center dot center dot O-3) rather than O-4-H-5 center dot center dot center dot O-6 in the S-1 stated potential energy surface. Then, ASI-SPT* decays to the ground state with a 640 nm fluorescence; subsequently, the ASI-SPT form shows that reverse ground state single-proton transfer back to the ASI structure occurs. Particularly, dependent on relatively accurate potential energy barriers among these excitedstate stable structures, we confirmed the excited-state single proton transfer process rather than using the controversial nodal plane model. |
| WOS关键词 | DENSITY-FUNCTIONAL THEORY ; LARGE STOKES SHIFT ; SENSING MECHANISM ; ALOE-VERA ; ANISOTROPIC DIELECTRICS ; RAMAN-SPECTROSCOPY ; FLUORESCENT-PROBE ; CHARGE-TRANSFER ; HYDROGEN-BONDS ; TURN-ON |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000419340500012 |
| 出版者 | CANADIAN SCIENCE PUBLISHING, NRC RESEARCH PRESS |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/168486]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 通讯作者 | Song, Peng |
| 作者单位 | 1.Liaoning Univ, Liaoning Key Lab Semicond Light Emitting & Photoc, Shenyang 110036, Liaoning, Peoples R China 2.Chongqing Univ Technol, Sch Optoelect Informat, Chongqing 400050, Peoples R China 3.Liaoning Univ, Dept Phys, Shenyang 110036, Liaoning, Peoples R China 4.Harbin Inst Technol, Sch Chem & Chem Engn, Harbin 150080, Heilongjiang, Peoples R China 5.Shandong Normal Univ, Coll Phys & Elect, Jinan 250015, Shandong, Peoples R China 6.Liaoning Univ, Dept Phys, Shenyang 110036, Liaoning, Peoples R China 7.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wei, Qiang,Wang, Jiyu,Zhao, Meiyu,et al. A theoretical investigation on excited-state single or double proton transfer process for aloesaponarin I[J]. CANADIAN JOURNAL OF CHEMISTRY,2018,96(1):83-88. |
| APA | Wei, Qiang,Wang, Jiyu,Zhao, Meiyu,Zhang, Meixia,Song, Yuzhi,&Song, Peng.(2018).A theoretical investigation on excited-state single or double proton transfer process for aloesaponarin I.CANADIAN JOURNAL OF CHEMISTRY,96(1),83-88. |
| MLA | Wei, Qiang,et al."A theoretical investigation on excited-state single or double proton transfer process for aloesaponarin I".CANADIAN JOURNAL OF CHEMISTRY 96.1(2018):83-88. |
入库方式： OAI收割
来源：大连化学物理研究所
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